J. Phys. Chem. C 2008, 112, 17281–17290
17281
Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12-6 and 9-6 Lennard-Jones Potentials Hendrik Heinz,*,† R. A. Vaia,‡ B. L. Farmer,‡ and R. R. Naik‡ Department of Polymer Engineering, UniVersity of Akron, Akron, Ohio 44325, and Materials and Manufacturing Directorate, Air Force Research Laboratory, Wright Patterson Air Force Base, Ohio 45433 ReceiVed: March 5, 2008; ReVised Manuscript ReceiVed: August 25, 2008
Molecular dynamics and Monte Carlo simulations often rely on Lennard-Jones (LJ) potentials for nonbond interactions. We present 12-6 and 9-6 LJ parameters for several face-centered cubic metals (Ag, Al, Au, Cu, Ni, Pb, Pd, Pt) which reproduce densities, surface tensions, interface properties with water and (bio)organic molecules, as well as mechanical properties in quantitative (
